NPs Basic Information
|
Name |
bialternacin E
|
| Molecular Formula | C30H24O12 | |
| IUPAC Name* |
2-[2-(3,7-dihydroxy-9-methoxy-4a-methyl-2,6-dioxobenzo[c]chromen-1-yl)-3,4-dihydroxy-6-methylphenyl]-6-hydroxy-4-methoxybenzoicacid
|
|
| SMILES |
COc1cc(O)c2c(c1)C1=C(c3c(O)c(O)cc(C)c3-c3cc(OC)cc(O)c3C(=O)O)C(=O)C(O)=CC1(C)OC2=O
|
|
| InChI |
InChI=1S/C30H24O12/c1-11-5-18(33)26(35)23(20(11)14-6-12(40-3)8-16(31)21(14)28(37)38)24-25-15-7-13(41-4)9-17(32)22(15)29(39)42-30(25,2)10-19(34)27(24)36/h5-10,31-35H,1-4H3,(H,37,38)/t30-/m1/s1
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|
| InChIKey |
XINOBOADKPHPEM-SSEXGKCCSA-N
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|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 576.51 | ALogp: | 4.1 |
| HBD: | 6 | HBA: | 11 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 200.3 | Aromatic Rings: | 5 |
| Heavy Atoms: | 42 | QED Weighted: | 0.181 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.093 | MDCK Permeability: | 0.00000961 |
| Pgp-inhibitor: | 0.092 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.819 | 20% Bioavailability (F20%): | 0.91 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 93.10% |
| Volume Distribution (VD): | 0.401 | Fu: | 2.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.641 | CYP1A2-substrate: | 0.894 |
| CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.047 |
| CYP2C9-inhibitor: | 0.516 | CYP2C9-substrate: | 0.112 |
| CYP2D6-inhibitor: | 0.052 | CYP2D6-substrate: | 0.139 |
| CYP3A4-inhibitor: | 0.127 | CYP3A4-substrate: | 0.059 |
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ADMET: Excretion
| Clearance (CL): | 2.654 | Half-life (T1/2): | 0.521 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.287 |
| Drug-inuced Liver Injury (DILI): | 0.995 | AMES Toxicity: | 0.184 |
| Rat Oral Acute Toxicity: | 0.04 | Maximum Recommended Daily Dose: | 0.543 |
| Skin Sensitization: | 0.041 | Carcinogencity: | 0.01 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.054 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC005428 |  |
0.633 | D0K8KX |  |
0.254 | ||
| ENC005425 |  |
0.630 | D0FX2Q |  |
0.249 | ||
| ENC005112 |  |
0.623 | D06GCK |  |
0.247 | ||
| ENC005424 |  |
0.607 | D01XWG |  |
0.241 | ||
| ENC005426 |  |
0.577 | D04AIT |  |
0.239 | ||
| ENC005423 |  |
0.527 | D0C9XJ |  |
0.237 | ||
| ENC002867 |  |
0.448 | D07VLY |  |
0.237 | ||
| ENC002837 |  |
0.446 | D0B0AX |  |
0.237 | ||
| ENC001896 |  |
0.420 | D07MGA |  |
0.234 | ||
| ENC004390 |  |
0.419 | D0AZ8C |  |
0.234 | ||